3,3,4-trimethyl-2-oxopentane-1-sulfonamide

C8H17NO3S — CID 160633939

IUPAC3,3,4-trimethyl-2-oxopentane-1-sulfonamide
SMILESCC(C)C(C)(C)C(=O)CS(N)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-6(2)8(3,4)7(10)5-13(9,11)12/h6H,5H2,1-4H3,(H2,9,11,12)
InChIKeyRIHBAACCEXZKNR-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.53
Rot. Bonds4

About 3,3,4-trimethyl-2-oxopentane-1-sulfonamide

3,3,4-trimethyl-2-oxopentane-1-sulfonamide (PubChem CID 160633939) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is 3,3,4-trimethyl-2-oxopentane-1-sulfonamide.

Molecular Properties

Compound Name3,3,4-trimethyl-2-oxopentane-1-sulfonamide
PubChem CID160633939
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Name3,3,4-trimethyl-2-oxopentane-1-sulfonamide
SMILESCC(C)C(C)(C)C(=O)CS(N)(=O)=O
InChIInChI=1S/C8H17NO3S/c1-6(2)8(3,4)7(10)5-13(9,11)12/h6H,5H2,1-4H3,(H2,9,11,12)
InChIKeyRIHBAACCEXZKNR-UHFFFAOYSA-N
XLogP0.53
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-2-oxopentane-1-sulfonamide?
The IUPAC name of 3,3,4-trimethyl-2-oxopentane-1-sulfonamide (CID 160633939) is 3,3,4-trimethyl-2-oxopentane-1-sulfonamide.
What is the SMILES notation for 3,3,4-trimethyl-2-oxopentane-1-sulfonamide?
The canonical SMILES for 3,3,4-trimethyl-2-oxopentane-1-sulfonamide is CC(C)C(C)(C)C(=O)CS(N)(=O)=O.
What is the InChIKey of 3,3,4-trimethyl-2-oxopentane-1-sulfonamide?
The InChIKey is RIHBAACCEXZKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-6(2)8(3,4)7(10)5-13(9,11)12/h6H,5H2,1-4H3,(H2,9,11,12).
What are the key properties of 3,3,4-trimethyl-2-oxopentane-1-sulfonamide?
3,3,4-trimethyl-2-oxopentane-1-sulfonamide has a molecular weight of 207.29 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-2-oxopentane-1-sulfonamide is sourced from PubChem (CID 160633939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).